(2S)-6-amino-2-[[(2S)-5-amino-5-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]hexanoic acid

C16H29N5O5 — CID 145457448

About (2S)-6-amino-2-[[(2S)-5-amino-5-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]hexanoic acid

(2S)-6-amino-2-[[(2S)-5-amino-5-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]hexanoic acid (PubChem CID 145457448) has the molecular formula C16H29N5O5 and a molecular weight of 371.44 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-5-amino-5-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[(2S)-5-amino-5-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]hexanoic acid
• PubChem CID: 145457448
• Molecular Formula: C16H29N5O5
• Molecular Weight: 371.44 g/mol
• Exact Mass: 371.22
• IUPAC Name: (2S)-6-amino-2-[[(2S)-5-amino-5-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]hexanoic acid
• SMILES: NCCCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1)C(=O)O
• InChI: InChI=1S/C16H29N5O5/c17-8-2-1-4-12(16(25)26)21-15(24)11(6-7-13(18)22)20-14(23)10-5-3-9-19-10/h10-12,19H,1-9,17H2,(H2,18,22)(H,20,23)(H,21,24)(H,25,26)/t10-,11-,12-/m0/s1
• InChIKey: LANQLYHLMYDWJP-SRVKXCTJSA-N
• XLogP: -1.81
• TPSA: 176.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	371.44
LogP ≤ 5	-1.81
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2S)-5-amino-5-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]hexanoic acid?

The IUPAC name of (2S)-6-amino-2-[[(2S)-5-amino-5-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]hexanoic acid (CID 145457448) is (2S)-6-amino-2-[[(2S)-5-amino-5-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]hexanoic acid.

What is the SMILES notation for (2S)-6-amino-2-[[(2S)-5-amino-5-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]hexanoic acid?

The canonical SMILES for (2S)-6-amino-2-[[(2S)-5-amino-5-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]hexanoic acid is NCCCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1)C(=O)O.

What is the InChIKey of (2S)-6-amino-2-[[(2S)-5-amino-5-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]hexanoic acid?

The InChIKey is LANQLYHLMYDWJP-SRVKXCTJSA-N. The full InChI is InChI=1S/C16H29N5O5/c17-8-2-1-4-12(16(25)26)21-15(24)11(6-7-13(18)22)20-14(23)10-5-3-9-19-10/h10-12,19H,1-9,17H2,(H2,18,22)(H,20,23)(H,21,24)(H,25,26)/t10-,11-,12-/m0/s1.

What are the key properties of (2S)-6-amino-2-[[(2S)-5-amino-5-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]hexanoic acid?

(2S)-6-amino-2-[[(2S)-5-amino-5-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]hexanoic acid has a molecular weight of 371.44 g/mol, XLogP of -1.81, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[[(2S)-5-amino-5-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]hexanoic acid is sourced from PubChem (CID 145457448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).